(7-fluoro-9H-[1]benzothiolo[3,2-b]pyridin-9-id-3-yl)-trimethylgermane;iridium;6-[1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7H-dibenzofuran-7-ide-3-carbonitrile

C58H47FGeIrN4OS-2 — CID 170521645

IUPAC(7-fluoro-9H-[1]benzothiolo[3,2-b]pyridin-9-id-3-yl)-trimethylgermane;iridium;6-[1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7H-dibenzofuran-7-ide-3-carbonitrile
SMILESCC(C)c1cc(-c2ccc(-c3ccccc3)cc2)cc(C(C)C)c1-n1c(-c2[c-]ccc3c2oc2cc(C#N)ccc23)nc2ccccc21.C[Ge](C)(C)c1cnc2c(c1)sc1cc(F)c[c-]c12.[Ir]
InChIInChI=1S/C44H34N3O.C14H13FGeNS.Ir/c1-27(2)37-24-33(32-20-18-31(19-21-32)30-11-6-5-7-12-30)25-38(28(3)4)42(37)47-40-16-9-8-15-39(40)46-44(47)36-14-10-13-35-34-22-17-29(26-45)23-41(34)48-43(35)36;1-16(2,3)10-7-13-14(17-8-10)11-5-4-9(15)6-12(11)18-13;/h5-13,15-25,27-28H,1-4H3;4,6-8H,1-3H3;/q2*-1;
InChIKeyVFRMGKXFGZXCIX-UHFFFAOYSA-N
MW1131.93 g/mol
LogP15.78
Rot. Bonds7

About (7-fluoro-9H-[1]benzothiolo[3,2-b]pyridin-9-id-3-yl)-trimethylgermane;iridium;6-[1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7H-dibenzofuran-7-ide-3-carbonitrile

(7-fluoro-9H-[1]benzothiolo[3,2-b]pyridin-9-id-3-yl)-trimethylgermane;iridium;6-[1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7H-dibenzofuran-7-ide-3-carbonitrile (PubChem CID 170521645) has the molecular formula C58H47FGeIrN4OS-2 and a molecular weight of 1131.93 g/mol. Its IUPAC name is (7-fluoro-9H-[1]benzothiolo[3,2-b]pyridin-9-id-3-yl)-trimethylgermane;iridium;6-[1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7H-dibenzofuran-7-ide-3-carbonitrile.

Molecular Properties

Compound Name(7-fluoro-9H-[1]benzothiolo[3,2-b]pyridin-9-id-3-yl)-trimethylgermane;iridium;6-[1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7H-dibenzofuran-7-ide-3-carbonitrile
PubChem CID170521645
Molecular FormulaC58H47FGeIrN4OS-2
Molecular Weight1131.93 g/mol
Exact Mass1133.23
IUPAC Name(7-fluoro-9H-[1]benzothiolo[3,2-b]pyridin-9-id-3-yl)-trimethylgermane;iridium;6-[1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7H-dibenzofuran-7-ide-3-carbonitrile
SMILESCC(C)c1cc(-c2ccc(-c3ccccc3)cc2)cc(C(C)C)c1-n1c(-c2[c-]ccc3c2oc2cc(C#N)ccc23)nc2ccccc21.C[Ge](C)(C)c1cnc2c(c1)sc1cc(F)c[c-]c12.[Ir]
InChIInChI=1S/C44H34N3O.C14H13FGeNS.Ir/c1-27(2)37-24-33(32-20-18-31(19-21-32)30-11-6-5-7-12-30)25-38(28(3)4)42(37)47-40-16-9-8-15-39(40)46-44(47)36-14-10-13-35-34-22-17-29(26-45)23-41(34)48-43(35)36;1-16(2,3)10-7-13-14(17-8-10)11-5-4-9(15)6-12(11)18-13;/h5-13,15-25,27-28H,1-4H3;4,6-8H,1-3H3;/q2*-1;
InChIKeyVFRMGKXFGZXCIX-UHFFFAOYSA-N
XLogP15.78
TPSA67.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001131.93
LogP ≤ 515.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze (7-fluoro-9H-[1]benzothiolo[3,2-b]pyridin-9-id-3-yl)-trimethylgermane;iridium;6-[1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7H-dibenzofuran-7-ide-3-carbonitrile with MolForge

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Related Compounds

7-fluoro-9H-[1]benzothiolo[3,2-b]pyridin-9-ide;iridium;3-[6-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7H-dibenzofuran-7-id-3-yl]benzonitrile
CID 169301282
[6-(4-fluorobenzene-6-id-1-yl)-3-pyridinyl]-trimethylgermane;iridium;2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)-1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazole
CID 170537757
iridium;6-[1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7H-dibenzofuran-7-ide-3-carbonitrile;2-phenylpyridine
CID 167388005
2-(7-fluoro-3H-dibenzofuran-3-id-4-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;iridium
CID 170931355
2-[4-fluoro-3-(trideuteriomethyl)benzene-6-id-1-yl]-4,5-bis(trideuteriomethyl)pyridine;iridium;6-[1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7H-dibenzofuran-7-ide-3-carbonitrile
CID 169301690
iridium;6-[1-[7-phenyl-2,4-di(propan-2-yl)dibenzofuran-3-yl]benzimidazol-2-yl]-7H-dibenzofuran-7-ide-3-carbonitrile;trimethyl-(6-phenyl-3-pyridinyl)germane
CID 169322324
iridium;6-[1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7H-dibenzofuran-7-ide-3-carbonitrile;5,5,6,6-tetramethyl-10H-benzo[h]quinolin-10-ide
CID 169301287
1-[4-(4-tert-butylphenyl)-2,6-di(propan-2-yl)phenyl]-2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)benzimidazole;[6-(4-fluorobenzene-6-id-1-yl)-3-pyridinyl]-trimethylgermane;iridium
CID 170537733
iridium;2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;trimethyl-[6-(2H-naphthalen-2-id-1-yl)-3-pyridinyl]germane
CID 156660868
iridium;[6-(3-isocyanobenzene-6-id-1-yl)-3-pyridinyl]-trimethylsilane;6-[1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7H-dibenzofuran-7-ide-3-carbonitrile
CID 169299461
2-(4-fluorobenzene-6-id-1-yl)pyridine;iridium(3+);3-[6-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7H-dibenzofuran-7-id-3-yl]benzonitrile;2-phenylpyridine
CID 169301713
CID 176617804
CID 176617804

Frequently Asked Questions

What is the IUPAC name of (7-fluoro-9H-[1]benzothiolo[3,2-b]pyridin-9-id-3-yl)-trimethylgermane;iridium;6-[1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7H-dibenzofuran-7-ide-3-carbonitrile?
The IUPAC name of (7-fluoro-9H-[1]benzothiolo[3,2-b]pyridin-9-id-3-yl)-trimethylgermane;iridium;6-[1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7H-dibenzofuran-7-ide-3-carbonitrile (CID 170521645) is (7-fluoro-9H-[1]benzothiolo[3,2-b]pyridin-9-id-3-yl)-trimethylgermane;iridium;6-[1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7H-dibenzofuran-7-ide-3-carbonitrile.
What is the SMILES notation for (7-fluoro-9H-[1]benzothiolo[3,2-b]pyridin-9-id-3-yl)-trimethylgermane;iridium;6-[1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7H-dibenzofuran-7-ide-3-carbonitrile?
The canonical SMILES for (7-fluoro-9H-[1]benzothiolo[3,2-b]pyridin-9-id-3-yl)-trimethylgermane;iridium;6-[1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7H-dibenzofuran-7-ide-3-carbonitrile is CC(C)c1cc(-c2ccc(-c3ccccc3)cc2)cc(C(C)C)c1-n1c(-c2[c-]ccc3c2oc2cc(C#N)ccc23)nc2ccccc21.C[Ge](C)(C)c1cnc2c(c1)sc1cc(F)c[c-]c12.[Ir].
What is the InChIKey of (7-fluoro-9H-[1]benzothiolo[3,2-b]pyridin-9-id-3-yl)-trimethylgermane;iridium;6-[1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7H-dibenzofuran-7-ide-3-carbonitrile?
The InChIKey is VFRMGKXFGZXCIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H34N3O.C14H13FGeNS.Ir/c1-27(2)37-24-33(32-20-18-31(19-21-32)30-11-6-5-7-12-30)25-38(28(3)4)42(37)47-40-16-9-8-15-39(40)46-44(47)36-14-10-13-35-34-22-17-29(26-45)23-41(34)48-43(35)36;1-16(2,3)10-7-13-14(17-8-10)11-5-4-9(15)6-12(11)18-13;/h5-13,15-25,27-28H,1-4H3;4,6-8H,1-3H3;/q2*-1;.
What are the key properties of (7-fluoro-9H-[1]benzothiolo[3,2-b]pyridin-9-id-3-yl)-trimethylgermane;iridium;6-[1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7H-dibenzofuran-7-ide-3-carbonitrile?
(7-fluoro-9H-[1]benzothiolo[3,2-b]pyridin-9-id-3-yl)-trimethylgermane;iridium;6-[1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7H-dibenzofuran-7-ide-3-carbonitrile has a molecular weight of 1131.93 g/mol, XLogP of 15.78, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7-fluoro-9H-[1]benzothiolo[3,2-b]pyridin-9-id-3-yl)-trimethylgermane;iridium;6-[1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7H-dibenzofuran-7-ide-3-carbonitrile is sourced from PubChem (CID 170521645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).